Saddle points of 1-4 Hydrogen transfer of pentyl radical



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  • Method: M06-2X/6-311+G(2df,2p) (Grids = 99974) ( Download coordinates )
  • Reference: "Multi-Structural Variational Transition State Theory: Kinetics of the 1,4-Hydrogen Shift Isomerization of the Pentyl Radical with Torsional Anharmonicty," T. Yu, J. Zheng, and D. G. Truhlar, Chemical Science, submitted April 7, 2011, Manuscript ID: SC-EDG-04-2011-000225.




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Reaction path: 1-pentyl —> 2-pentyl

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